TrajectoryRecorder.hh

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// vi: set ts=2 noet:
//
// (c) Copyright Rosetta Commons Member Institutions.
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// (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
// (c) For more information, see http://www.rosettacommons.org. Questions about this can be
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/// @file   protocols/canonical_sampling/TrajectoryRecorder.hh
///
/// @brief
/// @author


#ifndef INCLUDED_protocols_canonical_sampling_TrajectoryRecorder_hh
#define INCLUDED_protocols_canonical_sampling_TrajectoryRecorder_hh


// Project forward headers
#include <protocols/canonical_sampling/TrajectoryRecorder.fwd.hh>

// Project headers
#include <protocols/canonical_sampling/ThermodynamicObserver.hh>
#include <core/types.hh>
#include <core/pose/Pose.fwd.hh>
#include <protocols/moves/MonteCarlo.fwd.hh>

#include <utility/io/ozstream.hh>
#include <utility/vector1.hh>

// External library headers

// C++ headers
#include <string>

// Operating system headers

// Forward declarations

namespace protocols {
namespace canonical_sampling {

/// @brief
class TrajectoryRecorder : public protocols::canonical_sampling::ThermodynamicObserver {
public:
  /// @brief Associates relevant options with the TemperedDocking class
  static void register_options();

  /// @brief Constructor
  TrajectoryRecorder();

  /// @brief Destructor
  ~TrajectoryRecorder();

  /// @brief Copy constructor
  TrajectoryRecorder( TrajectoryRecorder const & );

private:
  //assignment not allowed
  TrajectoryRecorder&
  operator=( TrajectoryRecorder const & );

public:
  virtual std::string get_name() const;

  virtual void parse_my_tag(
    utility::tag::TagPtr const tag,
    protocols::moves::DataMap & data,
    protocols::filters::Filters_map const & filters,
    protocols::moves::Movers_map const & movers,
    core::pose::Pose const & pose
  );

  std::string const & file_name() const {
    return file_name_;
  }

  void file_name( std::string const & file_name ) {
    file_name_ = file_name;
  }

  core::Size model_count() const {
    return model_count_;
  }

  core::Size step_count() const {
    return step_count_;
  }

  core::Size stride() const {
    return stride_;
  }

  bool cumulate_jobs() const {
    return cumulate_jobs_;
  }

  bool cumulate_replicas() const {
    return cumulate_replicas_;
  }

  void stride( core::Size stride ) {
    stride_ = stride;
  }

  virtual void reset(
    protocols::moves::MonteCarlo const& mc,
    protocols::canonical_sampling::MetropolisHastingsMoverCAP metropolis_hastings_mover = 0
  );

  void update_after_boltzmann(
    core::pose::Pose const & pose,
    protocols::canonical_sampling::MetropolisHastingsMoverCAP metropolis_hastings_mover = 0
  );

  void update_after_boltzmann(
    protocols::moves::MonteCarlo const& mc
  );

  virtual void apply( core::pose::Pose& pose );

  virtual void initialize_simulation(
    core::pose::Pose & pose,
    protocols::canonical_sampling::MetropolisHastingsMover const & metropolis_hastings_mover,
    core::Size cycle   //non-zero if trajectory is restarted
  );

  virtual void observe_after_metropolis(
    protocols::canonical_sampling::MetropolisHastingsMover const & metropolis_hastings_mover
  );

protected:

  virtual void  write_model(
    core::pose::Pose const & pose,
    protocols::canonical_sampling::MetropolisHastingsMoverCAP metropolis_hastings_mover = 0
  ) = 0;

private:
  core::Size stride_;
  core::Size model_count_;
  core::Size step_count_;
  std::string file_name_;
  bool cumulate_jobs_;
  bool cumulate_replicas_;

  static bool options_registered_;
}; // TrajectoryRecorder


} // namespace canonical_sampling
} // namespace protocols


#endif // INCLUDED_protocols_canonical_sampling_TrajectoryRecorder_HH